3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 529227
• 分子式: C23H31FN4O2
• 平均质量: 414.5162432
• 单一同位素质量: 414.24310447
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C23H31FN4O2/c1-17-22(18(2)30-25-17)9-10-23(29)28-11-3-4-21(16-28)27-14-12-26(13-15-27)20-7-5-19(24)6-8-20/h5-8,21H,3-4,9-16H2,1-2H3
• InChIKey: CQQKLKRYRJEPEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-{1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-piperidinyl}-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66067964
• LogD (pH = 7.4): 2.3383524
• Log P: 2.7566
• 摩尔折射率: 116.7607 cm^3
• 极化性: 43.62257 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.9
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5